Task 38651580

Name test_798-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND6599_0
Workunit 31595928
Created 24 Oct 2026, 2:03:07 UTC
Sent 24 Oct 2026, 3:04:19 UTC
Report deadline 29 Oct 2026, 3:04:19 UTC
Received 24 Oct 2026, 3:48:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653145
Run time 33 min 15 sec
CPU time 32 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 10,909.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.36 MB
Peak swap size 6.85 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:15:39 (9696): wrapper (7.9.26016): starting
06:15:39 (9696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
06:15:40 (9696): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:15:40 (9696): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
06:48:16 (9696): C:/Windows/system32/cmd.exe exited; CPU time 1944.609375
06:48:16 (9696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 26122127 bytes.
Dumping objects ->
{3835550} normal block at 0x000001AEF3ACD390, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x000001AEF3AA6100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835528} normal block at 0x000001AEF3AA6090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835517} normal block at 0x000001AEF3AA6790, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x000001AEF3AA6640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835475} normal block at 0x000001AEF56B7CF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x000001AEF3B725E0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835461} normal block at 0x000001AEF3A9E640, 8 bytes long.
 Data: <  &#167;&#243;&#174;   > 00 00 A7 F3 AE 01 00 00 
{3834689} normal block at 0x000001AEF3B72260, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001AEF3A9ECD0, 8 bytes long.
 Data: <&#208;&#190;&#172;&#243;&#174;   > D0 BE AC F3 AE 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001AEF3AA0E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AEF3A8EF70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001AEF3AA75C0, 16 bytes long.
 Data: < {&#170;&#243;&#174;           > 88 7B AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AEF3AA6C10, 16 bytes long.
 Data: <`{&#170;&#243;&#174;           > 60 7B AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AEF3A9F840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001AEF3AA72F0, 16 bytes long.
 Data: <8{&#170;&#243;&#174;           > 38 7B AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AEF3AA6CB0, 16 bytes long.
 Data: < {&#170;&#243;&#174;           > 10 7B AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AEF3AA6E40, 16 bytes long.
 Data: <&#232;z&#170;&#243;&#174;           > E8 7A AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AEF3AA6EE0, 16 bytes long.
 Data: <&#192;z&#170;&#243;&#174;           > C0 7A AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AEF3AA6480, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001AEF3AA6B70, 16 bytes long.
 Data: <&#168;&#179;&#168;&#243;&#174;           > A8 B3 A8 F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AEF3A9FE40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001AEF3AA7610, 16 bytes long.
 Data: <&#128;&#179;&#168;&#243;&#174;           > 80 B3 A8 F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AEF3AA6940, 16 bytes long.
 Data: <X&#179;&#168;&#243;&#174;           > 58 B3 A8 F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AEF3AA6DF0, 16 bytes long.
 Data: <0&#179;&#168;&#243;&#174;           > 30 B3 A8 F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AEF3AA6A80, 16 bytes long.
 Data: < &#179;&#168;&#243;&#174;           > 08 B3 A8 F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AEF3AA7070, 16 bytes long.
 Data: <&#224;&#178;&#168;&#243;&#174;           > E0 B2 A8 F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AEF3AA6F30, 16 bytes long.
 Data: <&#184;&#178;&#168;&#243;&#174;           > B8 B2 A8 F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AEF3A9F480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001AEF3AA6AD0, 16 bytes long.
 Data: <&#144;&#178;&#168;&#243;&#174;           > 90 B2 A8 F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AEF3A8B290, 320 bytes long.
 Data: <&#208;j&#170;&#243;&#174;   &#128;&#244;&#169;&#243;&#174;   > D0 6A AA F3 AE 01 00 00 80 F4 A9 F3 AE 01 00 00 
{274} normal block at 0x000001AEF3AA7750, 16 bytes long.
 Data: <&#160;z&#170;&#243;&#174;           > A0 7A AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AEF3AA6D50, 16 bytes long.
 Data: <xz&#170;&#243;&#174;           > 78 7A AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AEF3A9FEA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001AEF3AA7700, 16 bytes long.
 Data: <Pz&#170;&#243;&#174;           > 50 7A AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AEF3A9FAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001AEF3AA7340, 16 bytes long.
 Data: < y&#170;&#243;&#174;           > 98 79 AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AEF3AA6B20, 16 bytes long.
 Data: <py&#170;&#243;&#174;           > 70 79 AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AEF3AA7520, 16 bytes long.
 Data: <Hy&#170;&#243;&#174;           > 48 79 AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AEF3AA6A30, 16 bytes long.
 Data: < y&#170;&#243;&#174;           > 20 79 AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AEF3AA7250, 16 bytes long.
 Data: <&#248;x&#170;&#243;&#174;           > F8 78 AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AEF3AA6C60, 16 bytes long.
 Data: <&#208;x&#170;&#243;&#174;           > D0 78 AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AEF3AA6F80, 16 bytes long.
 Data: <pa&#170;&#243;&#174;           > 70 61 AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AEF3AA6170, 40 bytes long.
 Data: <&#128;o&#170;&#243;&#174;   &#240;|k&#245;&#174;   > 80 6F AA F3 AE 01 00 00 F0 7C 6B F5 AE 01 00 00 
{260} normal block at 0x000001AEF3AA7110, 16 bytes long.
 Data: <&#176;x&#170;&#243;&#174;           > B0 78 AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AEF3AA71B0, 16 bytes long.
 Data: < x&#170;&#243;&#174;           > 88 78 AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AEF3A9F420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001AEF3AA6DA0, 16 bytes long.
 Data: <`x&#170;&#243;&#174;           > 60 78 AA F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AEF3AA7860, 992 bytes long.
 Data: <&#160;m&#170;&#243;&#174;    &#244;&#169;&#243;&#174;   > A0 6D AA F3 AE 01 00 00 20 F4 A9 F3 AE 01 00 00 
{92} normal block at 0x000001AEF3A9FD20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001AEF3A9E4B0, 16 bytes long.
 Data: < &#213;&#168;&#243;&#174;           > 20 D5 A8 F3 AE 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001AEF3A8D520, 40 bytes long.
 Data: <&#176;&#228;&#169;&#243;&#174;    &#253;&#169;&#243;&#174;   > B0 E4 A9 F3 AE 01 00 00 20 FD A9 F3 AE 01 00 00 
{69} normal block at 0x000001AEF3A9E050, 16 bytes long.
 Data: <&#128;&#234;= &#247;           > 80 EA 3D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AEF3A9E780, 16 bytes long.
 Data: <@&#233;= &#247;           > 40 E9 3D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AEF3A9E500, 16 bytes long.
 Data: <&#248;W: &#247;           > F8 57 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AEF3A9E8C0, 16 bytes long.
 Data: <&#216;W: &#247;           > D8 57 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AEF3A9E140, 16 bytes long.
 Data: <P : &#247;           > 50 04 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AEF3A9E410, 16 bytes long.
 Data: <0 : &#247;           > 30 04 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AEF3A9EFA0, 16 bytes long.
 Data: <&#224; : &#247;           > E0 02 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AEF3A9E0F0, 16 bytes long.
 Data: <  : &#247;           > 10 04 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AEF3A9EE60, 16 bytes long.
 Data: <p : &#247;           > 70 04 3A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AEF3A9E2D0, 16 bytes long.
 Data: < &#192;8 &#247;           > 18 C0 38 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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